[CP2K-user] [CP2K:18078] Re: SCF run NOT converged

Jessie wang wangchuyan123 at gmail.com
Fri Nov 25 00:38:56 UTC 2022

Thank you so much Matt, I'm about to try them right now.


On Thursday, November 24, 2022 at 7:30:36 PM UTC+8 mattwa... at gmail.com 

> There have been a few papers on CeO2 with cp2k published:
> Hahn, K.R., Iannuzzi, M., Seitsonen, A.P. and Hutter, J., 2013. Coverage 
> effect of the CO2 adsorption mechanisms on CeO2 (111) by first principles 
> analysis. The Journal of Physical Chemistry C, 117(4), pp.1701-1711.
> Baumann, N., Lan, J. and Iannuzzi, M., 2021. CO2 adsorption on the 
> pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra 
> by first principles simulations. The Journal of Chemical Physics, 154(9), 
> p.094702.
> they might include details of the computational set up used. Fully 
> oxidised CeO2 is a wide band insulator so there should be no real problems 
> with electronic convergence if cell etc are correct...
> Matt
> On Thursday, 24 November 2022 at 11:14:06 UTC wangch... at gmail.com wrote:
>> Deal all,
>> I am doing an optimization of CeO2(100), but the SCF run is not 
>> converging. I have tried different parameters and options like MIXING 
>> method and different ALPHA values, DIAGONALIZATION, OT PRECONDITIONER 
>> options, MGRID etc but none of them worked. 
>> I really appreciate if anyone can help me or has any advice on this 
>> situation. Please see the setup details in the attachment. 
>> Best,
>> Jessie

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